Gaussian 09 GINC-KIMIK2107 CBGUSER 000138328 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.32159999999993 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24476.inp" -scrdir="/scratch/" chk=000138328.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 4 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.814 1.8141 1.8781 1.8768 1.8856 1.8766 1.8783 1.8768 1.8767 1.8854 1.094 1.094 1.0939 1.094 1.0942 1.0938 1.094 1.0939 1.094 1.0939 1.0942 1.094 1.0938 1.094 1.094 1.094 1.0937 1.0941 1.0943 1.094 1.0936 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 4 6 6 7 5 5 5 9 9 10 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 8 7 8 8 9 10 11 10 11 11 2 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 98.605 110.9789 108.1606 110.9758 108.4529 109.7525 108.4355 110.9849 110.9555 108.1464 109.7665 108.4497 108.4533 108.9164 109.5546 109.4879 110.027 109.9554 108.8869 108.9164 109.4965 109.5924 109.9355 110.0011 108.8866 110.4734 111.1654 110.6274 108.0021 108.171 108.2968 110.5065 110.4878 110.4829 108.4302 108.4353 108.4275 110.4973 110.6307 111.1166 108.1787 108.0347 108.2795 110.6033 110.6374 110.6908 108.2639 108.2753 108.2815 111.3423 110.5797 110.422 108.3036 107.9457 108.1383 110.4736 111.232 110.2157 108.4909 108.2764 108.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 5 4 4 4 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 12 13 3 14 15 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 14 15 1 14 15 1 14 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -179.6834 59.9258 -59.4204 179.6636 -60.0925 59.2815 59.9779 -179.9229 -59.9963 178.8296 -61.0712 58.8554 -62.3418 57.7575 177.6841 174.6609 -65.451 54.9105 55.9854 175.8735 -63.765 -62.3114 57.5767 177.9382 179.9835 -60.0114 59.9751 -59.5742 60.4309 -179.5826 59.5549 179.56 -60.4535 -175.1839 -55.4063 64.9031 61.7866 -178.4358 -58.1264 -56.521 63.2566 -176.4339 -179.9524 60.0749 -59.8226 57.7199 -62.2528 177.8498 -61.1099 178.9175 59.02 -61.4388 58.5184 178.5549 61.577 -178.4658 -58.4294 179.9015 -60.1413 59.8951 -63.3399 57.1154 176.7612 173.627 -65.9176 53.7281 55.3047 175.7601 -64.5942 -55.3433 65.2038 -174.9608 65.0962 -174.3567 -54.5213 -175.7496 -55.2025 64.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 34224 LenC2= 6731 LenP2D= 20048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.96D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00334 0.00489 0.00620 0.00959 0.00996 0.01071 0.01075 0.01076 0.01088 0.02971 0.04691 0.05132 0.05224 0.05285 0.05466 0.05599 0.05662 0.05849 0.05894 0.05920 0.05944 0.05958 0.05992 0.05998 0.06001 0.06015 0.06022 0.06031 0.06036 0.06103 0.06128 0.10907 0.11230 0.13150 0.13735 0.13935 0.14422 0.14655 0.14832 0.15275 0.15851 0.15995 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16010 0.16029 0.16040 0.16103 0.16437 0.20035 0.20406 0.20671 0.20825 0.20890 0.20901 0.20917 0.21587 0.21698 0.22067 0.23166 0.24938 0.29174 0.34325 0.34326 0.34332 0.34336 0.34339 0.34349 0.34353 0.34355 0.34355 0.34357 0.34357 0.34359 0.34360 0.34361 0.34370 0.34373 0.34378 0.34387 0.34389 0.34403 0.34582 0.36040 RFO step: Lambda=-3.32948050D-08. 1 2 3 0.00209534 0.00000152 0.00000000 0.00000079 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.57828 3.57803 3.64910 3.61438 3.62322 3.61506 3.64908 3.62318 3.61517 3.61439 2.09051 2.09090 2.09056 2.09088 2.08987 2.08815 2.08944 2.09023 2.08947 2.08940 2.08988 2.08935 2.08822 2.08942 2.08947 2.09023 2.08827 2.08934 2.08985 2.08941 2.08819 2.08985 1.75538 1.90706 1.87227 1.91191 1.92301 1.92706 1.92166 1.87207 1.91112 1.90804 1.92161 1.92351 1.92664 1.94261 1.89229 1.88939 1.92565 1.91846 1.89433 1.94270 1.89198 1.88991 1.92452 1.91939 1.89423 1.93683 1.93202 1.93829 1.88891 1.88477 1.88102 1.93010 1.94178 1.94127 1.88132 1.88149 1.88551 1.93489 1.93866 1.93425 1.88465 1.88791 1.88145 1.94118 1.94190 1.93015 1.88545 1.88143 1.88136 1.93390 1.93871 1.93508 1.88150 1.88798 1.88464 1.93879 1.93195 1.93658 1.88089 1.88484 1.88878 -3.10965 1.05244 -0.99938 3.11439 -1.04924 1.00258 1.05085 -3.13078 -1.04228 3.13534 -1.04630 1.04220 -1.06228 1.03927 3.12777 -3.12447 -1.02674 1.06204 1.10588 -3.07958 -0.99080 -1.02057 1.07715 -3.11726 -3.13392 -1.04375 1.05922 -1.05969 1.03048 3.13345 1.06996 -3.12305 -1.02009 3.11520 -1.07251 1.01853 1.01421 3.10969 -1.08246 -1.11304 0.98244 3.07347 -3.12609 1.05662 -1.03164 1.07215 -1.02832 -3.11659 -1.04059 -3.14106 1.05387 -1.05976 1.04315 3.13347 1.01844 3.12135 -1.07150 -3.13532 -1.03241 1.05791 -1.02007 1.07083 -3.11672 -3.07426 -0.98336 1.11228 1.08136 -3.11093 -1.01529 -1.07091 1.01799 3.11534 0.98256 3.07145 -1.11438 3.10900 -1.08529 1.01206 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00034 -0.00028 -0.00004 0.00000 -0.00002 -0.00032 0.00006 -0.00003 -0.00010 -0.00004 -0.00007 -0.00006 -0.00009 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00018 0.00037 0.00001 0.00002 -0.00012 -0.00022 -0.00005 0.00002 0.00012 0.00031 0.00001 -0.00024 -0.00022 0.00004 -0.00016 -0.00011 -0.00013 0.00022 0.00014 0.00001 -0.00022 -0.00031 0.00004 0.00019 0.00028 -0.00022 0.00008 0.00006 -0.00001 0.00005 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00008 -0.00008 0.00002 -0.00002 0.00003 0.00000 0.00005 0.00004 -0.00006 -0.00014 0.00018 0.00002 -0.00003 0.00000 0.00002 -0.00013 0.00004 -0.00004 0.00010 0.00006 0.00013 -0.00021 0.00001 0.00004 -0.00003 -0.00028 -0.00004 -0.00006 -0.00028 -0.00036 -0.00032 -0.00095 -0.00122 -0.00098 -0.00089 -0.00116 -0.00092 -0.00093 -0.00120 -0.00096 0.00025 0.00015 0.00030 0.00009 -0.00001 0.00014 0.00037 0.00027 0.00042 -0.00002 -0.00009 0.00003 0.00036 0.00030 0.00042 -0.00002 -0.00008 0.00003 0.00029 0.00029 0.00036 -0.00005 -0.00005 0.00002 0.00028 0.00028 0.00035 -0.00008 0.00016 -0.00033 -0.00018 0.00006 -0.00043 -0.00018 0.00006 -0.00043 0.00002 0.00024 0.00007 0.00019 0.00041 0.00023 -0.00023 -0.00001 -0.00019 0.00028 0.00035 0.00041 0.00017 0.00024 0.00030 0.00061 0.00068 0.00073 0.00014 0.00028 0.00019 0.00022 0.00036 0.00027 -0.00007 0.00007 -0.00002 0.00010 0.00012 0.00007 0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 0.00005 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00010 0.00004 -0.00010 0.00001 -0.00006 0.00002 0.00002 -0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00005 -0.00003 0.00005 -0.00004 0.00013 -0.00006 -0.00005 -0.00004 -0.00001 0.00009 0.00008 -0.00008 -0.00006 0.00002 0.00011 -0.00002 -0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00006 0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00008 -0.00009 0.00001 0.00004 0.00002 0.00006 -0.00001 -0.00003 0.00001 -0.00006 0.00006 0.00005 -0.00006 0.00001 -0.00004 -0.00002 -0.00074 -0.00064 -0.00058 0.00055 0.00061 0.00049 -0.00096 -0.00106 -0.00107 -0.00087 -0.00097 -0.00098 -0.00088 -0.00098 -0.00099 0.00035 0.00030 0.00034 0.00024 0.00018 0.00022 0.00025 0.00020 0.00024 0.00001 0.00006 -0.00002 0.00016 0.00021 0.00013 0.00010 0.00015 0.00007 0.00014 0.00016 0.00015 0.00011 0.00014 0.00013 0.00013 0.00016 0.00015 -0.00010 -0.00008 -0.00009 -0.00013 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 0.00016 0.00002 0.00009 0.00015 0.00001 0.00009 0.00012 -0.00002 0.00005 0.00037 0.00038 0.00035 0.00034 0.00036 0.00032 0.00039 0.00040 0.00037 0.00014 0.00022 0.00019 0.00016 0.00025 0.00022 0.00015 0.00024 0.00021 0.00017 0.00046 -0.00021 -0.00003 0.00000 0.00001 -0.00027 0.00006 -0.00002 -0.00004 -0.00002 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00019 0.00048 0.00005 -0.00008 -0.00012 -0.00028 -0.00003 0.00005 0.00009 0.00035 0.00004 -0.00028 -0.00023 -0.00001 -0.00020 -0.00006 -0.00016 0.00035 0.00009 -0.00004 -0.00025 -0.00032 0.00013 0.00027 0.00020 -0.00028 0.00010 0.00018 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00007 0.00009 -0.00004 0.00001 -0.00001 0.00003 0.00005 -0.00010 -0.00006 0.00009 0.00002 0.00000 0.00002 0.00009 -0.00013 0.00001 -0.00002 0.00004 0.00012 0.00018 -0.00027 0.00002 0.00000 -0.00005 -0.00102 -0.00067 -0.00064 0.00027 0.00024 0.00017 -0.00191 -0.00228 -0.00205 -0.00175 -0.00212 -0.00190 -0.00181 -0.00218 -0.00195 0.00060 0.00045 0.00063 0.00033 0.00017 0.00036 0.00063 0.00047 0.00066 -0.00001 -0.00003 0.00001 0.00053 0.00051 0.00054 0.00008 0.00006 0.00010 0.00042 0.00045 0.00051 0.00006 0.00009 0.00015 0.00041 0.00043 0.00049 -0.00018 0.00008 -0.00042 -0.00030 -0.00004 -0.00055 -0.00029 -0.00003 -0.00053 0.00018 0.00026 0.00016 0.00034 0.00042 0.00032 -0.00011 -0.00003 -0.00014 0.00065 0.00073 0.00076 0.00051 0.00060 0.00062 0.00099 0.00108 0.00110 0.00028 0.00050 0.00038 0.00038 0.00060 0.00048 0.00009 0.00031 0.00019 3.57844 3.57849 3.64889 3.61435 3.62322 3.61507 3.64880 3.62325 3.61515 3.61435 2.09049 2.09085 2.09051 2.09081 2.08986 2.08814 2.08942 2.09022 2.08946 2.08939 2.08987 2.08933 2.08821 2.08939 2.08945 2.09023 2.08826 2.08933 2.08984 2.08940 2.08817 2.08986 1.75519 1.90754 1.87232 1.91182 1.92289 1.92678 1.92163 1.87212 1.91121 1.90839 1.92165 1.92323 1.92640 1.94260 1.89209 1.88932 1.92548 1.91881 1.89441 1.94266 1.89173 1.88959 1.92466 1.91966 1.89443 1.93655 1.93212 1.93847 1.88888 1.88480 1.88103 1.93007 1.94178 1.94129 1.88132 1.88148 1.88553 1.93482 1.93874 1.93421 1.88466 1.88790 1.88148 1.94123 1.94180 1.93009 1.88554 1.88146 1.88136 1.93392 1.93880 1.93495 1.88151 1.88795 1.88468 1.93891 1.93213 1.93630 1.88091 1.88484 1.88873 -3.11067 1.05176 -1.00002 3.11466 -1.04900 1.00274 1.04894 -3.13306 -1.04433 3.13358 -1.04842 1.04031 -1.06409 1.03709 3.12582 -3.12386 -1.02629 1.06267 1.10621 -3.07940 -0.99044 -1.01995 1.07762 -3.11660 -3.13393 -1.04377 1.05923 -1.05916 1.03099 3.13399 1.07004 -3.12299 -1.01999 3.11562 -1.07206 1.01903 1.01427 3.10977 -1.08232 -1.11263 0.98287 3.07397 -3.12627 1.05670 -1.03206 1.07184 -1.02837 -3.11713 -1.04088 -3.14109 1.05333 -1.05958 1.04341 3.13363 1.01879 3.12177 -1.07119 -3.13543 -1.03245 1.05778 -1.01942 1.07156 -3.11596 -3.07375 -0.98276 1.11289 1.08236 -3.10985 -1.01419 -1.07063 1.01848 3.11572 0.98294 3.07206 -1.11390 3.10908 -1.08498 1.01225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.006685 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 4 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.8935 1.8934 1.931 1.9126 1.9173 1.913 1.931 1.9173 1.9131 1.9127 1.1063 1.1065 1.1063 1.1064 1.1059 1.105 1.1057 1.1061 1.1057 1.1057 1.1059 1.1056 1.105 1.1057 1.1057 1.1061 1.1051 1.1056 1.1059 1.1057 1.105 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 4 6 6 7 5 5 5 9 9 10 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 8 7 8 8 9 10 11 10 11 11 2 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 100.5759 109.2666 107.2733 109.5441 110.1804 110.4123 110.1032 107.2616 109.499 109.3224 110.1001 110.209 110.3882 111.3035 108.4203 108.2538 110.3314 109.9195 108.5369 111.3085 108.4026 108.2836 110.2671 109.973 108.5311 110.972 110.6965 111.0559 108.2264 107.9893 107.7746 110.5866 111.256 111.2265 107.7918 107.8013 108.0318 110.861 111.0769 110.8246 107.9824 108.1692 107.7992 111.2212 111.2628 110.5894 108.0284 107.7982 107.7939 110.8044 111.0802 110.8719 107.8019 108.1732 107.982 111.0845 110.6927 110.9576 107.7671 107.9935 108.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 5 5 4 4 4 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 12 13 3 14 15 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 14 15 1 14 15 1 14 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -178.1697 60.3002 -57.2604 178.4415 -60.1171 57.4434 60.2092 -179.3806 -59.7184 179.6416 -59.9483 59.7139 -60.8642 59.5459 179.2082 -179.0187 -58.8279 60.8502 63.3624 -176.4469 -56.7687 -58.4745 61.7162 -178.6056 -179.5604 -59.8023 60.6888 -60.7158 59.0423 179.5335 61.3042 -178.9377 -58.4466 178.4876 -61.4501 58.3573 58.1097 178.172 -62.0206 -63.7728 56.2895 176.0969 -179.112 60.54 -59.1086 61.4294 -58.9186 -178.5672 -59.6212 -179.9692 60.3822 -60.7199 59.7678 179.5349 58.3525 178.8403 -61.3927 -179.6408 -59.153 60.614 -58.4455 61.354 -178.5748 -176.142 -56.3425 63.7287 61.9576 -178.2429 -58.1717 -61.3586 58.3263 178.4956 56.2964 175.9813 -63.8494 178.1325 -62.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.32159999999993 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004524 0.000000 3.004734 5.991151 0.000000 1.814044 1.878134 4.473091 0.000000 1.814100 4.472917 1.878334 2.750724 0.000000 3.585332 1.876800 6.401556 3.094147 5.174193 0.000000 4.650731 1.885579 7.508619 3.048008 5.791626 3.052549 0.000000 3.615360 1.876647 6.441913 3.093965 5.196888 3.069987 3.052092 0.000000 4.677662 7.548761 1.876778 5.841381 3.094406 8.062329 8.870601 8.096837 0.000000 3.556538 6.383336 1.876735 5.163712 3.093825 6.916811 8.033292 6.277317 3.070305 0.000000 3.536805 6.340505 1.885445 5.110206 3.047787 6.184948 7.958504 6.965918 3.052361 3.052395 0.000000 2.411655 2.476192 4.680165 1.094000 2.904709 4.035313 3.248579 3.279995 5.862546 5.231320 5.667188 0.000000 2.410764 2.475228 4.671515 1.094017 2.898866 3.297369 3.228436 4.034174 5.852465 5.705445 5.142414 1.780044 0.000000 2.410831 4.680067 2.475040 2.905423 1.093875 5.722151 5.811342 5.237718 3.297959 3.315413 4.001113 2.633021 3.174114 0.000000 2.412235 4.672230 2.476039 2.899118 1.094026 5.222231 5.789937 5.734751 3.296953 4.034560 3.230310 3.171670 2.620138 1.779946 0.000000 4.600222 2.481168 7.443338 4.037557 6.238063 1.094188 3.218291 3.295683 9.133780 7.843596 7.187958 4.879732 4.272367 6.741673 6.309587 0.000000 3.260087 2.490218 5.880762 3.361150 4.932461 1.093801 4.013438 3.266905 7.631036 6.278419 5.492440 4.346181 3.677435 5.599647 5.094876 1.770144 0.000000 3.870118 2.483115 6.480355 3.266687 5.207933 1.093997 3.286716 4.021389 8.014278 7.271802 6.132975 4.271238 3.095781 5.830410 5.027071 1.772196 1.773291 0.000000 5.460358 2.489386 8.401740 4.004671 6.752880 3.250773 1.093865 3.250106 9.845472 8.819897 8.751162 4.251377 4.235432 6.809856 6.789803 3.035861 4.243619 3.593204 0.000000 4.918547 2.489203 7.631870 3.248262 5.869289 3.257778 1.093964 4.007395 8.882315 8.394727 7.979665 3.551795 3.047980 5.958183 5.661486 3.506076 4.279621 3.116157 1.774806 0.000000 4.930885 2.489122 7.651027 3.247871 5.880443 4.007734 1.093944 3.257385 8.899965 8.098543 8.343004 3.069027 3.522959 5.694342 5.940882 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-0.21666 0.37441 -0.01639 0.21646 0.04719 -0.02801 0.03920 0.17193 -0.31170 -0.21944 0.15213 0.00111 -0.12150 -0.05190 0.40016 0.29725 0.04647 0.00710 -0.32574 0.77976 -0.11081 0.15004 -0.51876 -0.46108 -0.33861 0.00699 0.00973 0.43296 -0.03096 0.30586 0.10623 0.10895 -0.37750 0.28716 -0.15247 0.29851 -0.04829 0.89690 0.53316 0.40613 0.58666 0.50938 0.64209 -0.50870 0.72254 0.24118 0.45608 -0.24221 -0.33920 0.36696 0.97375 1.33793 -0.01130 0.01069 -0.62587 -0.62304 0.48861 0.13637 -0.56735 -0.83828 -0.22446 -0.37830 -0.08378 0.23344 0.04056 0.11129 0.02456 0.03283 -0.02491 0.10403 0.04985 0.10709 -0.13507 -0.10816 -0.05906 -0.01520 -0.03135 -0.02086 -0.05327 0.10360 0.04652 0.04452 -0.07082 -0.02690 -0.02362 -0.01171 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74101 1.22742 0.97679 1.00944 1.06131 0.86486 1.78804 1.79916 1.80983 0.21262 0.21103 0.20944 0.56604 0.70699 0.84224 0.28944 0.59587 0.87263 0.74952 1.22059 0.89586 1.08535 0.79761 0.26384 1.97484 1.97601 1.97626 0.01050 0.00978 0.00968 0.43035 0.44754 0.44954 0.14262 0.13202 0.13032 0.74952 1.22059 0.89586 1.08535 0.79703 0.26536 1.97506 1.97603 1.97606 0.01037 0.00978 0.00980 0.43313 0.44750 0.44726 0.13726 0.12830 0.13867 1.17417 0.81425 0.69459 0.90455 0.90443 0.90208 0.92814 0.21172 0.22031 0.29481 1.17416 0.81425 0.69425 0.90394 0.90586 0.90157 0.92749 0.21620 0.21813 0.29279 1.17412 0.81442 0.70503 0.81917 0.91372 0.91474 0.95161 0.22006 0.23032 0.27368 1.17413 0.81442 0.70483 0.81648 0.93412 0.92763 0.91324 0.26079 0.24620 0.22541 1.17412 0.81442 0.70500 0.81896 0.91378 0.94430 0.92199 0.22086 0.26630 0.23647 1.17412 0.81442 0.70491 0.81964 0.93626 0.92748 0.91541 0.26247 0.24294 0.22594 1.17412 0.81442 0.70494 0.81978 0.91426 0.94503 0.92074 0.22049 0.27001 0.23458 1.17413 0.81442 0.70490 0.81646 0.91251 0.91211 0.95125 0.21880 0.22966 0.27694 0.50871 0.21573 0.50870 0.21576 0.50907 0.21600 0.50859 0.21615 0.50698 0.25932 0.50624 0.24214 0.50725 0.25837 0.50704 0.25571 0.50777 0.25834 0.50778 0.25843 0.50693 0.25915 0.50729 0.25885 0.50626 0.24233 0.50758 0.25708 0.50735 0.25648 0.50647 0.25353 0.50601 0.24085 0.50744 0.25888 0.50697 0.25936 0.50775 0.26067 0.50641 0.24219 0.50755 0.26204 -0.0539 1.2401 0.6894 1.4199 -90.7599 -94.0735 -95.2232 -0.3616 -0.5071 0.6227 2.5923 -0.7213 -1.8710 -0.3616 -0.5071 0.6227 -2.5848 9.9045 15.5832 -0.6056 -11.0615 -4.4811 0.5662 6.0670 -7.6107 -0.1017 -5104.4953 -643.8420 -640.1061 -6.8227 -4.2503 -2.6066 0.4904 -2.3641 1.7363 -985.2588 -977.9526 -213.9607 -2.1222 -0.3898 1.4061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.32159999999993 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157718 0.000000 3.157695 6.290559 0.000000 1.893542 1.931019 4.696284 0.000000 1.893412 4.696111 1.931007 2.913171 0.000000 3.710799 1.912649 6.657853 3.134392 5.352075 0.000000 4.805103 1.917326 7.789242 3.098980 5.999824 3.140787 0.000000 3.726380 1.913008 6.730269 3.140064 5.399394 3.141669 3.139604 0.000000 4.804784 7.788546 1.917306 5.999423 3.098722 8.268254 9.059756 8.359711 0.000000 3.732707 6.735901 1.913065 5.400043 3.139227 7.267914 8.358799 6.625007 3.139574 0.000000 3.704602 6.652888 1.912654 5.352356 3.135469 6.459843 8.271387 7.246132 3.141322 3.141262 0.000000 2.476511 2.537137 4.893966 1.106252 3.056365 4.094318 3.293537 3.341332 6.008729 5.436970 5.895216 0.000000 2.474318 2.531591 4.851446 1.106457 3.024691 3.329589 3.285119 4.095485 5.951186 5.899911 5.359996 1.796193 0.000000 2.476161 4.893734 2.536257 3.054293 1.106276 5.894758 6.005504 5.441644 3.297408 3.334013 4.094660 2.784327 3.284590 0.000000 2.474609 4.851481 2.532312 3.026853 1.106444 5.354253 5.955363 5.899757 3.280376 4.095197 3.337387 3.290053 2.722486 1.796136 0.000000 4.710053 2.528909 7.682846 4.102463 6.417917 1.105910 3.385102 3.346534 9.337270 8.171475 7.430652 4.968668 4.349994 6.925948 6.455894 0.000000 3.293993 2.524506 6.046679 3.329615 5.005317 1.105002 4.099930 3.368945 7.759862 6.579886 5.670991 4.345920 3.616835 5.677667 5.111235 1.791229 0.000000 4.065080 2.529895 6.797203 3.352669 5.445365 1.105686 3.331199 4.103808 8.264884 7.673303 6.489391 4.360876 3.171238 6.050282 5.220743 1.789098 1.785925 0.000000 5.640313 2.528046 8.713399 4.072236 6.984446 3.357696 1.106102 3.361115 10.067584 9.194118 9.092863 4.315496 4.303789 7.027979 6.972816 3.229748 4.379725 3.630966 0.000000 5.074802 2.536900 7.894340 3.303272 6.065000 3.354102 1.105702 4.104361 9.036755 8.699711 8.289222 3.592790 3.106979 6.133743 5.817205 3.697785 4.353704 3.168459 1.787021 0.000000 5.083568 2.536473 7.932858 3.310521 6.093408 4.104969 1.105665 3.347136 9.089566 8.404808 8.653908 3.123714 3.595907 5.895956 6.115621 4.395116 4.969876 4.350179 1.787100 1.789394 0.000000 4.719873 2.527730 7.743880 4.105908 6.456142 3.341861 3.385468 1.105918 9.417366 7.596886 8.126759 4.362863 4.965753 6.539810 6.917981 3.170489 3.661245 4.353395 3.234994 4.397237 3.692253 0.000000 4.093690 2.530471 6.916281 3.364950 5.525273 4.103776 3.326110 1.105634 8.416285 6.696916 7.698458 3.191282 4.368344 5.343018 6.086048 4.355802 4.385314 4.971448 3.630847 4.344226 3.156842 1.788983 0.000000 3.311572 2.526609 6.127040 3.334610 5.055701 3.373596 4.099968 1.105037 7.857925 5.839656 6.574514 3.622881 4.349627 5.190099 5.693461 3.672190 3.228988 4.387986 4.384122 4.970928 4.347344 1.790616 1.786190 0.000000 5.086125 7.935060 2.536388 6.093654 3.310408 8.653476 9.089049 8.414064 1.105674 3.346227 4.105352 5.899859 6.109628 3.127964 3.588897 9.718121 8.232778 8.697862 10.123929 9.107087 8.984027 9.502163 8.324963 7.971442 0.000000 5.071415 7.890255 2.536973 6.063538 3.302771 8.277048 9.036682 8.697617 1.105701 4.104391 3.355779 6.138375 5.811929 3.598814 3.101661 9.370343 7.836289 8.126224 10.065554 8.878802 9.110385 9.745823 8.800519 8.289171 1.789363 0.000000 5.640125 8.712880 2.528065 6.984209 4.072049 9.091916 10.067806 9.193175 1.106102 3.361856 3.357534 7.030516 6.969623 4.318371 4.300167 10.140829 8.494559 9.111064 11.052729 10.066841 10.123693 10.230534 9.277741 8.603916 1.787073 1.787045 0.000000 3.319178 6.134061 2.526404 5.056962 3.334008 6.603677 7.857524 5.836110 4.099825 1.105063 3.372258 5.183541 5.696079 3.614046 4.351499 7.427534 5.866922 7.128648 8.605591 8.293487 7.960372 6.744165 5.983220 4.959980 4.346729 4.970794 4.384488 0.000000 4.101767 6.923461 2.530567 5.524943 3.363163 7.720531 8.412965 6.705967 3.326555 1.105633 4.103513 5.337172 6.082563 3.182491 4.364657 8.620523 7.145387 8.157384 9.277358 8.797219 8.313091 7.713700 6.594259 5.999704 3.156348 4.344257 3.632600 1.786242 0.000000 4.725328 7.749293 2.527918 6.457030 4.105353 8.149670 9.417054 7.594400 3.385214 1.105901 3.342026 6.535339 6.919092 4.356501 4.966076 9.029648 7.381367 8.545882 10.231927 9.749519 9.493017 8.523881 7.701732 6.744269 3.690581 4.397478 3.235527 1.790671 1.788965 0.000000 4.062915 6.797167 2.530275 5.452791 3.358769 6.486649 8.277020 7.657194 3.328487 4.103623 1.105668 6.059973 5.234024 4.367987 3.184974 7.486699 5.784216 6.327087 9.120009 8.147720 8.710016 8.527473 8.144274 7.103383 4.348656 3.166958 3.625096 4.388606 4.971508 4.351812 0.000000 3.282841 6.036381 2.524473 5.000341 3.326658 5.670834 7.757726 6.548642 4.100080 3.372333 1.105021 5.671437 5.113248 4.341055 3.620971 6.575529 4.789326 5.790167 8.490339 7.844792 8.226288 7.349441 7.112511 5.827302 4.969843 4.353076 4.381087 3.231590 4.387678 3.667208 1.785840 0.000000 4.702118 7.675478 2.528713 6.416423 4.103083 7.430436 9.338126 8.144464 3.389705 3.341773 1.105904 6.924068 6.461053 4.968206 4.358218 8.357782 6.575355 7.490772 10.139234 9.381572 9.715405 9.001125 8.592175 7.392701 4.398280 3.705712 3.234111 3.664532 4.352332 3.166014 1.789125 1.791155 0.000000 1.4667967 0.2443190 0.2438840 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 34224 LenC2= 6653 LenP2D= 19707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.50D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1293.69723802759 -1293.88478815953 -0.187550131933 -1294.26089819359 -0.376110034065 -1294.26035128391 0.000546909683 -1294.26387714128 -0.003525857368 -1294.26397547128 -0.000098330007 -1294.26398020181 -0.000004730527 -1294.26398456290 -0.000004361092 -1294.26398474128 -0.000000178379 -1294.26398474146 -0.000000000176 -1294.26398478808 -0.000000046620 -1294.26398478857 -0.000000000493 -1294.26398478861 -0.000000000037 -1294.26398478861 -0.000000000003 -1294.26398479 14 1.290361780259e+03 -4.947040631687e+03 1.419090455846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 2818572288 MDV= 2691549783 LenX= 2691549783 LenY= 2691517658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12015653e-02 4.87891977e-01 2.71243370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000588964 -0.023770065 -0.011259861 0.015301686 -0.000210868 -0.000468821 -0.009777725 -0.005600610 -0.009898073 0.010108233 0.006518334 0.003078828 -0.012140306 0.007976241 0.006676809 -0.002384556 -0.000779928 -0.003523479 -0.001189281 0.001977543 0.000914385 -0.002332352 -0.003300621 0.001852568 0.000203487 0.004130222 0.003509823 0.000944777 -0.002369395 0.003793981 -0.000220860 -0.000058426 -0.001102467 -0.000265656 0.002666414 0.007561260 -0.000299171 0.007595682 -0.002643444 0.001365984 0.003097347 0.007896665 0.000406002 0.007460648 -0.002694276 0.006740819 -0.002588406 -0.001876334 -0.005074719 -0.003951452 -0.003472089 -0.001003205 0.005471730 -0.005319086 0.006893438 -0.002276438 -0.001153108 0.001341647 0.007267128 -0.002890346 0.001525687 0.002508649 0.007365500 0.006651287 -0.003038199 -0.001006787 -0.000601186 -0.000522701 0.007671793 -0.004999621 -0.005363104 -0.000610671 -0.002071616 0.002383750 0.007567719 -0.001344636 0.007145467 -0.002756609 -0.006206905 -0.002868922 -0.001550372 0.005294594 -0.004298004 -0.001320012 0.000734745 -0.001659110 0.007964360 -0.006695538 -0.003075256 -0.001044031 0.001039275 0.005689119 -0.005341560 0.005383688 -0.003542389 -0.002968285 -0.006739054 -0.002614380 -0.002953980 0.023770065 0.005468264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.27695225778 -1294.27695933997 -0.000007082190 -1294.27695926164 0.000000078335 -1294.27695938245 -0.000000120809 -1294.27695938319 -0.000000000737 -1294.27695938342 -0.000000000238 -1294.27695938342 0.000000000005 -1294.27695938 7 1.289397671599e+03 -4.890738916582e+03 1.391514506525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 2818572288 MDV= 2691549783 LenX= 2691549783 LenY= 2691517658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.065711 -65.433989 -65.433988 -9.898413 -9.898400 -9.869665 -9.869662 -9.864750 -9.864749 -9.864507 -9.864497 -7.665866 -5.689784 -5.684643 -5.674346 -5.055034 -5.055024 -3.465836 -3.465833 -3.465220 -3.465220 -3.465022 -3.465018 -0.704259 -0.647657 -0.636184 -0.606746 -0.606427 -0.603796 -0.603534 -0.603459 -0.527778 -0.417869 -0.409048 -0.384508 -0.370929 -0.367728 -0.365705 -0.360801 -0.354562 -0.353129 -0.349840 -0.347812 -0.341518 -0.336117 -0.333856 -0.332930 -0.331107 -0.330969 -0.286147 -0.268745 -0.258869 -0.257813 -0.256909 -0.248663 -0.242580 -0.175781 0.006199 0.013409 0.063217 0.068635 0.069919 0.074075 0.077772 0.081078 0.099313 0.110032 0.118714 0.128803 0.132015 0.132640 0.140835 0.152127 0.166091 0.170346 0.171170 0.171294 0.172970 0.178116 0.180427 0.186186 0.189742 0.193825 0.199205 0.206117 0.206953 0.212890 0.214283 0.214390 0.251201 0.256152 0.262503 0.263297 0.268475 0.270558 0.271790 0.281254 0.287627 0.288328 0.290355 0.290359 0.312317 0.330985 0.338777 0.340630 0.351520 0.388094 0.405272 0.412384 0.413377 0.418791 0.475322 0.499943 0.501734 0.512598 0.517759 0.520266 0.532401 0.540485 0.547504 0.640097 0.651939 0.709002 0.755754 0.822089 0.859879 0.876728 0.891439 0.897144 0.901245 0.922722 0.950336 0.963323 1.022512 1.023168 1.027248 1.039483 1.062290 1.076634 1.080044 1.095190 1.098074 1.102989 1.109574 1.120891 1.126655 1.129693 1.150955 1.152416 1.155988 1.171552 1.181889 1.192741 1.229174 1.292362 4.992875 4.999988 5.005013 5.018029 5.023359 5.061020 5.178592 5.196154 5.318653 5.586609 5.635661 7.387531 22.572149 22.588778 22.596973 22.606503 22.607733 22.610034 22.610575 22.617590 142.940020 142.984433 191.622122 121.096564 92.155313 92.155368 15.956727 15.957226 15.956393 15.956425 15.956284 15.956317 15.956293 15.956295 18.393904 17.453224 17.461259 17.474910 13.056609 13.056665 12.093561 12.093915 12.093857 12.093813 12.094341 12.094670 1.756025 1.290945 1.338086 1.323010 1.312950 1.383082 1.314415 1.323000 1.924540 1.399524 1.441449 0.918031 1.138011 0.925543 0.922984 0.944350 0.926001 0.931835 0.944987 0.982844 0.968725 0.978207 1.002889 1.152380 0.993061 0.993867 1.393973 1.435452 1.317729 1.309405 1.311094 1.566866 1.483474 1.830171 1.886297 1.694654 1.286600 1.177790 1.182608 1.095824 1.121107 1.232320 1.139799 1.476210 1.445065 0.659682 1.551927 0.692897 0.757444 1.182500 1.192274 1.335350 0.947421 0.991801 0.919060 1.103678 0.975590 1.183455 1.075015 1.322000 1.042424 1.301374 1.412547 1.312650 1.333450 1.383704 1.396861 1.364229 1.476228 1.419486 1.622933 1.606390 1.678677 1.660956 1.604246 1.590845 1.699560 1.926253 1.391060 1.189449 1.173471 1.198372 1.136087 1.031726 1.121102 1.165261 1.269490 1.266239 1.614202 2.564053 2.645839 2.601262 2.166770 2.359101 2.716792 2.455406 2.296437 2.636343 2.702690 2.051001 2.828803 2.772598 3.096146 2.814760 2.925172 2.847281 2.780014 3.040813 3.173378 2.908852 2.766810 2.783850 2.660614 2.763195 2.744490 2.625700 2.587601 2.574905 2.569529 2.574949 2.580158 2.606947 2.665834 2.607703 2.674700 2.622178 2.622202 2.619478 2.620218 2.660011 2.492588 2.621508 9.695003 9.672651 9.685716 9.677568 9.830629 9.767724 13.835206 13.728252 14.058436 22.192682 21.935483 29.706760 57.394628 57.400159 57.397513 57.391550 57.391462 57.391385 57.392848 57.391918 369.818048 369.866759 495.138212 1.289397671599D+03 PT1417.200S 2017-07-12T16:02:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S Si Si C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.215850 1.297752 1.297076 -1.049047 -1.048652 -1.016862 -1.017245 -1.016213 -1.023589 -1.018379 -1.011181 0.275560 0.275540 0.274928 0.275257 0.233696 0.251618 0.234384 0.237252 0.233895 0.233792 0.233914 0.233861 0.251401 0.235337 0.236169 0.239996 0.253139 0.233683 0.233673 0.231577 0.251404 0.230412 0.00000 -9.86967 -9.86966 -9.86475 -9.86475 -9.86451 -9.86450 -7.66587 -5.68978 -5.68464 -5.67435 -5.05503 -5.05502 -3.46584 -3.46583 -3.46522 -3.46522 -3.46502 -3.46502 -0.70426 -0.64766 -0.63618 -0.60675 -0.60643 -0.60380 -0.60353 -0.60346 -0.52778 -0.41787 -0.40905 -0.38451 -0.37093 -0.36773 -0.36571 -0.36080 -0.35456 -0.35313 -0.34984 -0.34781 -0.34152 -0.33612 -0.33386 -0.33293 -0.33111 -0.33097 -0.28615 -0.26875 -0.25887 -0.25781 -0.25691 -0.24866 -0.24258 -0.17578 0.00620 0.01341 0.06322 0.06864 0.06992 0.07407 0.07777 0.08108 0.09931 0.11003 0.11871 0.12880 0.13201 0.13264 0.14084 0.15213 0.16609 0.17035 0.17117 0.17129 0.17297 0.17812 0.18043 0.18619 0.18974 0.19383 0.19921 0.20612 0.20695 0.21289 0.21428 0.21439 0.25120 0.25615 0.26250 0.26330 0.26848 0.27056 0.27179 0.28125 0.28763 0.28833 0.29036 0.29036 0.31232 0.33098 0.33878 0.34063 0.35152 0.38809 0.40527 0.41238 0.41338 0.41879 0.47532 0.49994 0.50173 0.51260 0.51776 0.52027 0.53240 0.54049 0.54750 0.64010 0.65194 0.70900 0.75575 0.82209 0.85988 0.87673 0.89144 0.89714 0.90125 0.92272 0.95034 0.96332 1.02251 1.02317 1.02725 1.03948 1.06229 1.07663 1.08004 1.09519 1.09807 1.10299 1.10957 1.12089 1.12666 1.12969 1.15096 1.15242 1.15599 1.17155 1.18189 1.19274 1.22917 1.29236 4.99287 4.99999 5.00501 5.01803 5.02336 5.06102 5.17859 5.19615 5.31865 5.58661 5.63566 7.38753 22.57215 22.58878 22.59697 22.60650 22.60773 22.61003 22.61058 22.61759 142.94002 142.98443 191.62212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06571 -65.43399 -65.43399 -9.89841 -9.89840 -9.86967 -9.86966 -9.86475 -9.86475 -9.86451 -9.86450 -7.66587 -5.68978 -5.68464 -5.67435 -5.05503 -5.05502 -3.46584 -3.46583 -3.46522 -3.46522 -3.46502 -3.46502 -0.70426 -0.64766 -0.63618 -0.60675 -0.60643 -0.60380 -0.60353 -0.60346 -0.52778 -0.41787 -0.40905 -0.38451 -0.37093 -0.36773 -0.36571 -0.36080 -0.35456 -0.35313 -0.34984 -0.34781 -0.34152 -0.33612 -0.33386 -0.33293 -0.33111 -0.33097 -0.28615 -0.26875 -0.25887 -0.25781 -0.25691 -0.24866 -0.24258 -0.17578 0.00620 0.01341 0.06322 0.06864 0.06992 0.07407 0.07777 0.08108 0.09931 0.11003 0.11871 0.12880 0.13201 0.13264 0.14084 0.15213 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-0.73522 0.11077 0.30410 0.40929 -0.28748 -0.39629 -0.38311 0.01122 0.02218 -0.10961 0.17860 0.03132 0.14316 0.37491 -0.22353 -0.14775 0.38976 -0.60925 -0.59247 -0.48852 -0.46780 0.49789 -0.73371 0.40076 -0.49857 -0.69933 -0.13994 0.27549 -0.44476 0.27458 1.06402 -0.68739 1.12404 0.28194 0.42449 -0.40478 -0.78064 -0.37676 0.09066 0.43544 -0.74851 0.13240 0.35236 -0.06016 0.10093 0.17170 -0.03773 0.14586 0.08299 -0.03782 0.07660 0.04270 0.08232 -0.12892 0.10339 -0.03580 -0.00244 -0.02765 -0.01838 -0.07976 0.08268 0.00398 -0.06662 -0.06004 -0.02594 0.02334 -0.00718 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22736 0.97759 1.00922 1.06331 0.88335 1.78703 1.79806 1.80958 0.21299 0.21168 0.20992 0.54918 0.68543 0.83305 0.32380 0.63365 0.90558 0.74953 1.22059 0.89600 1.08557 0.80082 0.29359 1.97364 1.97518 1.97546 0.01111 0.01021 0.01010 0.42049 0.44071 0.44297 0.13829 0.13251 0.13455 0.74953 1.22059 0.89599 1.08557 0.80082 0.29357 1.97365 1.97517 1.97546 0.01111 0.01021 0.01010 0.42064 0.44053 0.44299 0.13826 0.13227 0.13477 1.17431 0.81427 0.69550 0.91242 0.86486 0.88112 0.91572 0.22828 0.22542 0.27189 1.17431 0.81427 0.69549 0.91244 0.86292 0.88270 0.91614 0.22672 0.22690 0.27195 1.17417 0.81446 0.70347 0.82981 0.90812 0.90726 0.93447 0.22493 0.23037 0.27973 1.17418 0.81445 0.70346 0.82973 0.92067 0.91764 0.90766 0.25981 0.25126 0.23174 1.17417 0.81446 0.70343 0.83009 0.90807 0.92995 0.91173 0.22591 0.27125 0.23821 1.17418 0.81445 0.70346 0.82975 0.92102 0.91754 0.90742 0.26036 0.25123 0.23128 1.17417 0.81446 0.70343 0.82998 0.90811 0.92966 0.91194 0.22599 0.27068 0.23861 1.17417 0.81446 0.70346 0.82998 0.90827 0.90735 0.93427 0.22518 0.23058 0.27945 0.50455 0.23236 0.50440 0.23405 0.50453 0.23253 0.50441 0.23391 0.50299 0.26754 0.50182 0.24741 0.50303 0.26558 0.50249 0.26225 0.50325 0.26319 0.50327 0.26300 0.50297 0.26724 0.50305 0.26527 0.50188 0.24769 0.50326 0.26302 0.50326 0.26315 0.50249 0.26224 0.50188 0.24775 0.50307 0.26536 0.50298 0.26724 0.50303 0.26548 0.50180 0.24730 0.50299 0.26749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S Si Si C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.138172 1.288691 1.288767 -0.983797 -0.983862 -1.006804 -1.010616 -1.007254 -1.010687 -1.007017 -1.007170 0.263093 0.261549 0.262944 0.261676 0.229469 0.250772 0.231389 0.235262 0.233558 0.233734 0.229792 0.231678 0.250430 0.233721 0.233592 0.235277 0.250378 0.231575 0.229777 0.231492 0.250904 0.229515 0.00000 -2.66698191e-03 4.86524573e-01 2.19439467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0068 1.2366 0.5578 1.3566 -88.5802 -94.3408 -95.1648 0.0264 0.0177 0.6272 4.1151 -1.6455 -2.4696 0.0264 0.0177 0.6272 -0.6703 14.2728 16.0158 -0.4103 -8.3371 -4.4878 -0.4158 7.3778 -6.7198 -0.0499 -5468.9769 -674.6489 -667.1368 -10.9247 -5.3708 -11.4878 -2.4584 -4.8643 0.0078 -1056.8866 -1046.9714 -224.1685 0.0122 -1.7786 -4.4500 0 -1294.2769594 7.206E-9 1.492E-5 3.0594487,-1.2233866,-1.8360621,0.0196577,0.0131724,0.4663211 C01 [X(C8H22S1Si2)] -0.002667 0.4865246 0.2194395 @ 0.000017574 -0.000031198 -0.000022226 -0.000025119 0.000019168 -0.000003503 0.000029941 0.000015173 0.000016987 0.000049500 0.000024015 0.000002977 -0.000083795 0.000032827 0.000014021 0.000006707 -0.000013094 0.000016507 0.000018413 -0.000014688 -0.000020495 0.000009449 0.000010883 0.000002793 -0.000028280 -0.000020216 -0.000019616 0.000007424 0.000004178 -0.000019511 0.000007015 -0.000000404 0.000008340 -0.000010927 -0.000018725 -0.000004468 -0.000006713 -0.000000051 0.000014755 0.000011343 -0.000003427 -0.000007505 0.000017739 -0.000012420 -0.000004092 -0.000005486 -0.000006137 0.000005075 -0.000000531 -0.000000458 -0.000002361 0.000001212 -0.000007715 -0.000006735 -0.000005157 0.000007597 0.000002431 -0.000005044 0.000001072 -0.000000784 -0.000003019 0.000001975 -0.000000882 -0.000004786 0.000000867 0.000007999 -0.000004567 -0.000001942 0.000002782 -0.000000560 0.000000225 -0.000000460 0.000007290 0.000004413 -0.000000038 0.000007948 -0.000000213 -0.000003139 0.000005729 0.000012271 0.000006967 -0.000001749 0.000002204 0.000011023 -0.000005130 0.000002652 0.000004425 0.000004717 0.000000337 0.000001931 0.000000877 -0.000003988 -0.000003712 -0.000009773 -0.000005200 -0.000003908 -0.000002241 0.000000021 0.000004422 184.32159999999993 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138328 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H22SSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.32159999999993 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19905.inp" -scrdir="/scratch/" chk=000138328-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000051 0.083180 0.029923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.612030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.5497529960 178 388 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.32159999999993 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157718 0.000000 3.157695 6.290560 0.000000 1.893542 1.931020 4.696284 0.000000 1.893412 4.696112 1.931007 2.913171 0.000000 3.710799 1.912649 6.657853 3.134393 5.352075 0.000000 4.805104 1.917327 7.789243 3.098980 5.999824 3.140787 0.000000 3.726380 1.913008 6.730269 3.140065 5.399393 3.141669 3.139604 0.000000 4.804784 7.788547 1.917306 5.999424 3.098722 8.268255 9.059757 8.359711 0.000000 3.732706 6.735900 1.913065 5.400043 3.139227 7.267913 8.358799 6.625006 3.139575 0.000000 3.704602 6.652888 1.912654 5.352356 3.135469 6.459843 8.271388 7.246132 3.141323 3.141262 0.000000 2.476511 2.537138 4.893966 1.106252 3.056365 4.094318 3.293537 3.341332 6.008730 5.436969 5.895216 0.000000 2.474318 2.531591 4.851446 1.106456 3.024691 3.329589 3.285120 4.095485 5.951187 5.899910 5.359996 1.796193 0.000000 2.476161 4.893734 2.536257 3.054293 1.106276 5.894758 6.005504 5.441643 3.297409 3.334012 4.094661 2.784326 3.284590 0.000000 2.474609 4.851482 2.532312 3.026852 1.106444 5.354253 5.955363 5.899757 3.280376 4.095198 3.337387 3.290053 2.722485 1.796137 0.000000 4.710053 2.528909 7.682846 4.102463 6.417917 1.105910 3.385102 3.346534 9.337271 8.171474 7.430652 4.968668 4.349995 6.925947 6.455894 0.000000 3.293994 2.524506 6.046680 3.329615 5.005317 1.105001 4.099930 3.368945 7.759862 6.579886 5.670992 4.345921 3.616836 5.677667 5.111235 1.791229 0.000000 4.065080 2.529895 6.797203 3.352670 5.445366 1.105686 3.331200 4.103808 8.264884 7.673302 6.489391 4.360877 3.171239 6.050282 5.220743 1.789098 1.785925 0.000000 5.640313 2.528045 8.713399 4.072236 6.984446 3.357696 1.106101 3.361115 10.067584 9.194118 9.092863 4.315496 4.303789 7.027979 6.972815 3.229748 4.379725 3.630966 0.000000 5.074802 2.536900 7.894340 3.303271 6.065000 3.354102 1.105702 4.104361 9.036755 8.699710 8.289221 3.592790 3.106979 6.133743 5.817205 3.697785 4.353704 3.168459 1.787021 0.000000 5.083568 2.536473 7.932858 3.310521 6.093408 4.104969 1.105665 3.347137 9.089566 8.404807 8.653908 3.123714 3.595907 5.895956 6.115620 4.395116 4.969876 4.350180 1.787100 1.789395 0.000000 4.719872 2.527729 7.743879 4.105908 6.456141 3.341861 3.385468 1.105918 9.417366 7.596885 8.126758 4.362862 4.965752 6.539809 6.917981 3.170489 3.661245 4.353395 3.234994 4.397237 3.692253 0.000000 4.093690 2.530471 6.916281 3.364951 5.525273 4.103776 3.326110 1.105634 8.416285 6.696916 7.698458 3.191282 4.368344 5.343017 6.086047 4.355802 4.385313 4.971448 3.630847 4.344226 3.156842 1.788983 0.000000 3.311572 2.526608 6.127041 3.334610 5.055701 3.373596 4.099968 1.105036 7.857926 5.839655 6.574515 3.622881 4.349626 5.190098 5.693461 3.672191 3.228988 4.387986 4.384121 4.970927 4.347344 1.790616 1.786190 0.000000 5.086125 7.935061 2.536388 6.093654 3.310408 8.653476 9.089050 8.414064 1.105674 3.346227 4.105352 5.899859 6.109628 3.127965 3.588897 9.718121 8.232778 8.697863 10.123928 9.107087 8.984026 9.502162 8.324963 7.971442 0.000000 5.071416 7.890255 2.536973 6.063538 3.302771 8.277049 9.036682 8.697617 1.105701 4.104391 3.355780 6.138375 5.811930 3.598814 3.101661 9.370343 7.836289 8.126225 10.065554 8.878802 9.110385 9.745823 8.800520 8.289172 1.789363 0.000000 5.640124 8.712880 2.528065 6.984208 4.072049 9.091915 10.067805 9.193174 1.106102 3.361855 3.357534 7.030515 6.969623 4.318371 4.300167 10.140828 8.494559 9.111064 11.052728 10.066840 10.123692 10.230533 9.277740 8.603915 1.787072 1.787045 0.000000 3.319177 6.134061 2.526405 5.056962 3.334008 6.603677 7.857524 5.836110 4.099826 1.105064 3.372259 5.183541 5.696079 3.614046 4.351499 7.427533 5.866922 7.128648 8.605591 8.293487 7.960371 6.744164 5.983219 4.959980 4.346729 4.970795 4.384488 0.000000 4.101766 6.923461 2.530567 5.524943 3.363162 7.720530 8.412965 6.705967 3.326555 1.105633 4.103513 5.337172 6.082562 3.182491 4.364657 8.620523 7.145388 8.157384 9.277358 8.797219 8.313091 7.713699 6.594259 5.999704 3.156348 4.344257 3.632599 1.786243 0.000000 4.725327 7.749292 2.527918 6.457030 4.105352 8.149669 9.417054 7.594400 3.385214 1.105902 3.342026 6.535339 6.919091 4.356501 4.966076 9.029648 7.381367 8.545882 10.231927 9.749519 9.493017 8.523881 7.701732 6.744269 3.690581 4.397478 3.235526 1.790671 1.788965 0.000000 4.062915 6.797167 2.530274 5.452791 3.358769 6.486649 8.277020 7.657194 3.328488 4.103623 1.105667 6.059973 5.234024 4.367988 3.184975 7.486699 5.784216 6.327087 9.120009 8.147720 8.710016 8.527473 8.144274 7.103383 4.348656 3.166958 3.625096 4.388606 4.971508 4.351812 0.000000 3.282840 6.036380 2.524473 5.000340 3.326657 5.670833 7.757726 6.548642 4.100080 3.372332 1.105021 5.671437 5.113248 4.341054 3.620971 6.575528 4.789326 5.790167 8.490338 7.844792 8.226287 7.349440 7.112510 5.827302 4.969842 4.353076 4.381086 3.231589 4.387678 3.667207 1.785840 0.000000 4.702118 7.675479 2.528713 6.416423 4.103083 7.430436 9.338127 8.144464 3.389705 3.341773 1.105904 6.924068 6.461053 4.968206 4.358219 8.357782 6.575355 7.490772 10.139234 9.381572 9.715406 9.001125 8.592175 7.392701 4.398280 3.705713 3.234111 3.664532 4.352332 3.166014 1.789125 1.791155 0.000000 C8H22SSi2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.32159999999993 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,1,2,3/E:(1,2,3,4,5,6)(7,8)(10,11)/rA:33SSiSiCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4667965 0.2443190 0.2438840 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 34224 LenC2= 6653 LenP2D= 19707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.50D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1293.74370381189 -1293.90963614790 -0.165932336015 -1294.27088593547 -0.361249787565 -1294.26922081243 0.001665123036 -1294.27659342193 -0.007372609504 -1294.27673262248 -0.000139200550 -1294.27673865607 -0.000006033587 -1294.27688170686 -0.000143050791 -1294.27688217782 -0.000000470956 -1294.27688215532 0.000000022493 -1294.27688223870 -0.000000083377 -1294.27688223946 -0.000000000759 -1294.27688223965 -0.000000000190 -1294.27688223963 0.000000000016 -1294.27688224 14 1.289397967634e+03 -4.890738913257e+03 1.391514310388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783565. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.90D-15 1.00D-09 XBig12= 1.92D+02 6.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.90D-15 1.00D-09 XBig12= 1.64D+01 8.08D-01. 99 vectors produced by pass 2 Test12= 6.90D-15 1.00D-09 XBig12= 7.20D-02 4.79D-02. 99 vectors produced by pass 3 Test12= 6.90D-15 1.00D-09 XBig12= 2.28D-05 5.51D-04. 42 vectors produced by pass 4 Test12= 6.90D-15 1.00D-09 XBig12= 2.55D-09 6.64D-06. 3 vectors produced by pass 5 Test12= 6.90D-15 1.00D-09 XBig12= 9.58D-14 3.25D-08. 1 vectors produced by pass 6 Test12= 6.90D-15 1.00D-09 XBig12= 8.42D-17 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.695 0.006 139.297 0.064 -0.666 134.462 273.331 0.011 236.635 0.115 -3.404 213.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1320.400S 2017-07-12T16:08:38.000+02:00 -88.06573 -65.43399 -65.43399 -9.89842 -9.89841 -9.86966 -9.86965 -9.86473 -9.86472 -9.86451 -9.86450 -7.66588 -5.68980 -5.68466 -5.67436 -5.05504 -5.05503 -3.46584 -3.46584 -3.46522 -3.46522 -3.46502 -3.46502 -0.70427 -0.64765 -0.63618 -0.60674 -0.60642 -0.60380 -0.60353 -0.60346 -0.52779 -0.41786 -0.40904 -0.38451 -0.37093 -0.36773 -0.36570 -0.36080 -0.35456 -0.35313 -0.34984 -0.34781 -0.34152 -0.33611 -0.33385 -0.33293 -0.33111 -0.33097 -0.28615 -0.26875 -0.25887 -0.25781 -0.25690 -0.24867 -0.24258 -0.17580 0.00620 0.01342 0.06324 0.06865 0.06994 0.07410 0.07780 0.08109 0.09932 0.11005 0.11871 0.12885 0.13201 0.13268 0.14086 0.15213 0.16610 0.17034 0.17118 0.17130 0.17298 0.17811 0.18043 0.18619 0.18974 0.19383 0.19921 0.20611 0.20695 0.21289 0.21428 0.21439 0.25122 0.25616 0.26252 0.26330 0.26849 0.27056 0.27180 0.28126 0.28765 0.28835 0.29036 0.29037 0.31232 0.33098 0.33878 0.34063 0.35152 0.38808 0.40526 0.41238 0.41337 0.41878 0.47530 0.49995 0.50175 0.51261 0.51779 0.52029 0.53243 0.54050 0.54752 0.64006 0.65188 0.70900 0.75574 0.82210 0.85988 0.87674 0.89142 0.89716 0.90126 0.92271 0.95032 0.96329 1.02252 1.02316 1.02725 1.03948 1.06229 1.07663 1.08004 1.09519 1.09808 1.10299 1.10958 1.12089 1.12666 1.12970 1.15095 1.15242 1.15599 1.17155 1.18189 1.19273 1.22919 1.29237 4.99287 4.99998 5.00501 5.01802 5.02335 5.06101 5.17857 5.19613 5.31867 5.58661 5.63566 7.38752 22.57214 22.58878 22.59698 22.60651 22.60774 22.61003 22.61058 22.61760 142.94002 142.98443 191.62211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S Si Si C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.138093 1.289158 1.289276 -0.983948 -0.984038 -1.006904 -1.010617 -1.007248 -1.010709 -1.006998 -1.007288 0.263109 0.261567 0.262965 0.261695 0.229491 0.250787 0.231399 0.235225 0.233530 0.233703 0.229739 0.231625 0.250375 0.233695 0.233565 0.235247 0.250319 0.231516 0.229717 0.231501 0.250918 0.229537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S Si Si C C C C C C C C 0.138093 1.289158 1.289276 -0.459272 -0.459378 -0.295227 -0.308159 -0.295509 -0.308203 -0.295447 -0.295332 0.00000 -1.33314276e-04 5.29765709e-01 -6.68635679e-02 1.99694881e+02 6.35395808e-03 1.39297404e+02 6.35009942e-02 -6.66188028e-01 1.34461973e+02 -22.1963 -19.7280 -8.3942 -0.0028 -0.0022 -0.0011 3.9691 17.5384 43.6827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6239 14.6914 43.2041 51.5775 64.3991 97.8057 105.1082 109.2242 126.2583 126.3999 133.7446 135.2871 135.5167 167.7939 179.2587 183.6949 191.1647 214.2373 220.6585 221.0040 226.6008 269.2612 302.4455 554.1664 579.4597 627.5108 646.2244 687.6114 689.7317 690.0984 692.6258 714.0959 716.7451 727.8255 729.5219 740.1766 740.3962 805.7170 815.9232 838.3848 855.8917 903.4114 904.1587 906.5230 909.9109 917.0286 929.6624 1075.7246 1086.2170 1126.4906 1188.8412 1291.2941 1291.7503 1293.6671 1294.2184 1305.3489 1306.9037 1411.4902 1419.9062 1440.1621 1440.3449 1445.4026 1446.1962 1446.6007 1447.8258 1452.1766 1453.4194 1454.7103 1454.9172 1462.3923 1463.3920 2978.5577 2978.6052 2980.6366 2980.7086 2981.6666 2981.8009 2987.9853 2990.5570 3058.7426 3064.5756 3081.0828 3081.1067 3082.0746 3082.1910 3084.2433 3084.4162 3084.4613 3084.5436 3088.2052 3088.3349 3089.7867 3090.0374 2.8295 4.6903 3.5505 3.1500 2.7533 1.3742 1.0694 1.6162 1.0787 1.0484 3.5327 1.0261 1.0301 3.0387 2.3245 2.3221 2.6545 2.5687 2.9390 2.4492 2.3423 3.2961 5.2292 4.1137 3.8203 4.7716 4.7565 3.0238 3.2625 3.0874 3.3244 1.3290 4.9160 3.4853 1.2545 1.1692 1.1689 1.3586 1.4257 1.3839 1.3816 1.5029 1.4933 1.5254 1.5823 1.5738 1.6069 1.0412 1.0518 1.1652 1.2695 1.2022 1.2023 1.2023 1.2026 1.1889 1.1892 1.0793 1.0747 1.0546 1.0546 1.0540 1.0540 1.0540 1.0541 1.0490 1.0490 1.0491 1.0491 1.0469 1.0469 1.0341 1.0342 1.0342 1.0342 1.0342 1.0342 1.0540 1.0553 1.1056 1.1062 1.0983 1.0983 1.0987 1.0987 1.0977 1.0976 1.0983 1.0982 1.0985 1.0985 1.0980 1.0980 0.0006 0.0006 0.0039 0.0049 0.0067 0.0077 0.0070 0.0114 0.0101 0.0099 0.0372 0.0111 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